disodium;2,3-disulfobutanedioate

C4H4Na2O10S2 — CID 134817399

IUPACdisodium;2,3-disulfobutanedioate
SMILESO=C([O-])C(C(C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C4H6O10S2.2Na/c5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyMQQFZVCVFWWCRV-UHFFFAOYSA-L
MW322.18 g/mol
LogP-10.99
Rot. Bonds5

About disodium;2,3-disulfobutanedioate

disodium;2,3-disulfobutanedioate (PubChem CID 134817399) has the molecular formula C4H4Na2O10S2 and a molecular weight of 322.18 g/mol. Its IUPAC name is disodium;2,3-disulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,3-disulfobutanedioate
PubChem CID134817399
Molecular FormulaC4H4Na2O10S2
Molecular Weight322.18 g/mol
Exact Mass321.90
IUPAC Namedisodium;2,3-disulfobutanedioate
SMILESO=C([O-])C(C(C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C4H6O10S2.2Na/c5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyMQQFZVCVFWWCRV-UHFFFAOYSA-L
XLogP-10.99
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 5-10.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2,3-disulfobutanedioate?
The IUPAC name of disodium;2,3-disulfobutanedioate (CID 134817399) is disodium;2,3-disulfobutanedioate.
What is the SMILES notation for disodium;2,3-disulfobutanedioate?
The canonical SMILES for disodium;2,3-disulfobutanedioate is O=C([O-])C(C(C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,3-disulfobutanedioate?
The InChIKey is MQQFZVCVFWWCRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O10S2.2Na/c5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2,3-disulfobutanedioate?
disodium;2,3-disulfobutanedioate has a molecular weight of 322.18 g/mol, XLogP of -10.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3-disulfobutanedioate is sourced from PubChem (CID 134817399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).